4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C39H47BBrF2N7O8S3 — CID 162133250

IUPAC4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCS(=O)(=O)c1ccc(Br)cc1F.Cn1nccc1-c1ccc(S(C)(=O)=O)c(F)c1.Cn1nccc1-c1ccc(S(C)(=O)=O)c(N)c1.Cn1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H11FN2O2S.C11H13N3O2S.C10H17BN2O2.C7H6BrFO2S/c2*1-14-10(5-6-13-14)8-3-4-11(9(12)7-8)17(2,15)16;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-12(10,11)7-3-2-5(8)4-6(7)9/h3-7H,1-2H3;3-7H,12H2,1-2H3;6-7H,1-5H3;2-4H,1H3
InChIKeyZIYAALKPIOHVLB-UHFFFAOYSA-N
MW966.76 g/mol
LogP5.41
Rot. Bonds6

About 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162133250) has the molecular formula C39H47BBrF2N7O8S3 and a molecular weight of 966.76 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID162133250
Molecular FormulaC39H47BBrF2N7O8S3
Molecular Weight966.76 g/mol
Exact Mass965.19
IUPAC Name4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCS(=O)(=O)c1ccc(Br)cc1F.Cn1nccc1-c1ccc(S(C)(=O)=O)c(F)c1.Cn1nccc1-c1ccc(S(C)(=O)=O)c(N)c1.Cn1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H11FN2O2S.C11H13N3O2S.C10H17BN2O2.C7H6BrFO2S/c2*1-14-10(5-6-13-14)8-3-4-11(9(12)7-8)17(2,15)16;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-12(10,11)7-3-2-5(8)4-6(7)9/h3-7H,1-2H3;3-7H,12H2,1-2H3;6-7H,1-5H3;2-4H,1H3
InChIKeyZIYAALKPIOHVLB-UHFFFAOYSA-N
XLogP5.41
TPSA200.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 157392831
CID 157392831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162133250) is 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CS(=O)(=O)c1ccc(Br)cc1F.Cn1nccc1-c1ccc(S(C)(=O)=O)c(F)c1.Cn1nccc1-c1ccc(S(C)(=O)=O)c(N)c1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is ZIYAALKPIOHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S.C11H13N3O2S.C10H17BN2O2.C7H6BrFO2S/c2*1-14-10(5-6-13-14)8-3-4-11(9(12)7-8)17(2,15)16;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-12(10,11)7-3-2-5(8)4-6(7)9/h3-7H,1-2H3;3-7H,12H2,1-2H3;6-7H,1-5H3;2-4H,1H3.
What are the key properties of 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 966.76 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-methylsulfonylbenzene;5-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazole;5-(2-methylpyrazol-3-yl)-2-methylsulfonylaniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 162133250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).